chempirical

Brilliant blue R

C45H44N3NaO7S2CAS 6104-59-2825.97 g/mol

Open in Covalent MOL file
ONHN+SO−OONSO−OONa+
AlkeneEtherSecondary amineSulfonic acidTertiary amine

Properties

Molecular formula
C45H44N3NaO7S2
Molar mass
825.97 g/mol
Exact mass
825.2518 Da
logP
8.23Crippen estimate
Polar surface area
139.1 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
15

Identifiers

CAS number
6104-59-2
SMILES
CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S([O-])(=O)=O)c4)C=C3)c3ccc(N(CC)Cc4cccc(S([O-])(=O)=O)c4)cc3)cc2)cc1.[Na+]
InChIKey
JBOQDMLEGVLYIP-UHFFFAOYSA-N
InChI
InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);

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Names and synonyms

67 names · show all
  • Kenanthrol blue BT
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
  • C.I. Acid blue 83
  • C.I. Acid Blue 83, monosodium salt
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt
  • C.I. 42660
  • Acid brilliant cyanine 6B
  • Acidine sky blue R
  • Amacid brilliant cyanine 6B
  • Benzyl cyanine 6B
  • Brilliant acid blue 6B
  • Brilliant acid cyanine 6B
  • Brilliant indocyanine 6BA-CF
  • Coomassie brilliant blue R
  • Coriacide blue 2R
  • Eriosin brilliant cyanine 6B
  • Fenazo blue XXFB
  • Folan blue 6B
  • Impero azure 6B
  • Optanol cyanine 6B
  • Polycor blue R
  • Sapphire EMB
  • Sumitomo brilliant indocyanine 6B
  • Supranol cyanine 6B
  • Xylene brilliant cyanine 6B
  • Acid blue 83
  • Acid brilliant blue
  • Solar cyanine 6B
  • Coomassie blue R 250
  • Coomassie blue R
  • Brilliant indocyanine 6B
  • Serva blue R 250
  • Kayanol cyanine 6B
  • Acid bright blue
  • Chuganol blue 6B
  • Acid brilliant blue 6B
  • Brilliant blue R 250
  • Coomassie brilliant blue R 250
  • Brilliant cyanine 6B
  • Weak acid brilliant blue 6B
  • Kenacid blue R
  • Airedale blue RF
  • Anadurm cyanine A 6B
  • Triacid fast cyanine 6B
  • Concorde leather blue 6BG
  • Conacid blue MC
  • Lerui acid brilliant blue 6B
  • Concorde acid cyanine L 6B
  • Milling brilliant blue 2BR
  • Acid blue 6B 4065
  • Acid blue 6B
  • Concorde acid brilliant blue L-BR
  • Acid brilliant blue 6B4065
  • Polar blue 6B
  • Brilliant blue 6B
  • Triacor blue 6BR
  • Vicoacid blue 83
  • Dycosweak acid brilliant blue 6B
  • Best acid brilliant cyanine 6B
  • Sandolan cyanine N 6B
  • Colocid brilliant blue 6B
  • Simacid blue R 350
  • CBB-R 250
  • Coomassie brilliant blue R 350
  • Sella fast blue BBN
  • Coomassie R 250

Work with Brilliant blue R

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Acid violet 174129-84-474 % similar C.I. Acid blue 906104-58-174 % similar Brilliant blue fcf3844-45-971 % similar Acid violet 491694-09-364 % similar Acid blue 92650-18-259 % similar Japan blue 1 aluminum lake68921-42-659 % similar Acid blue 1129-17-953 % similar C.I. Acid green 1612768-78-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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